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Ga3Au2Se

Alexandria ALEX

Alex-ID: agm071823919 · Space group: P4mm (#99)

Basic Information

Formula
Ga3Au2Se
Alex-ID
agm071823919
Elements
3
Sites
6
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
124.81
ų
Cell a
3.5499
Å
Cell b
3.5499
Å
Cell c
9.9045
Å
α angle
90.02
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3Au2Se
Ga
3.00 · 50.0%
Au
2.00 · 33.3%
Se
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1126
eV/atom
Formation energy
-0.2341
eV/atom
Corrected total energy
-20.5379
eV
Raw total energy
-20.5379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_69_spg65

Decomposition

GaAu GaSe

Computed at

2024-09-14 11:00:24.649017

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071823919).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071823919
data_agm071823919
_cell_length_a     3.54988
_cell_length_b     3.54985
_cell_length_c     9.90455
_cell_angle_alpha  90.02091
_cell_angle_beta   90.00223
_cell_angle_gamma  90.00798
_cell_volume       124.81241
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ga1 Ga 0.41454 0.66957 0.94503 1.00000
  Ga2 Ga 0.41743 0.66531 0.40923 1.00000
  Ga3 Ga 0.91725 0.16648 0.59487 1.00000
  Au1 Au 0.41721 0.66650 0.68706 1.00000
  Au2 Au 0.91750 0.16518 0.31581 1.00000
  Se1 Se 0.91610 0.16825 0.04864 1.00000
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